Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the "Block-Correlation" Framework

作者：Zou Jing-Xiang; Shen Jun; Xu En-Hua; Fang Tao; Li Shu-Hua^*

来源：Acta Physico - Chimica Sinica, 2017, 33(7): 1277-1287.

DOI：10.3866/PKU.WHXB2017040702

• Multireference
• Block-correlated perturbation theory
• Block-correlated coupled cluster theory
• Multiple bond dissociation
• Energy potential surface

Well-developed conventional single-reference electron-correlation methods usually fail to describe the dissociation of covalent bonds, di(or poly) radical systems or electronic structures of the excited states. Based on a multi-determinantal wave function, recently emerged multireference perturbation theories and coupled cluster theories can give drastically improved results; however, there is still no satisfactory scheme so far. In this monograph, alternative multireference perturbation theories and coupled cluster theories based on the "block-correlation" framework has been introduced and illustrated in detail, together with proper comparisons with other common electron-correlation methods. Future perspectives upon multireference theories have also been briefly discussed.

• 出版日期2017-5-31
• 单位南京大学